Navigation

HEAS Data Platform · Materials Science Database

Zr2Tl3NiSe6

Alexandria ALEX

Alex-ID: agm004635989 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Tl3NiSe6
Alex-ID
agm004635989
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.27
ų
Cell a
6.6906
Å
Cell b
6.6906
Å
Cell c
8.2330
Å
α angle
97.76
°
β angle
97.76
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Tl3NiSe6
Zr
2.00 · 16.7%
Tl
3.00 · 25.0%
Ni
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.7575
eV/atom
Corrected total energy
-60.0123
eV
Raw total energy
-60.0123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
4.8891
Total magnetisation
0.9931
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

Zr3Tl2(NiSe4)2 Zr(TlSe)4

Computed at

2022-06-28 05:35:52.653886

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635989).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004635989
data_agm004635989
_cell_length_a     6.69065
_cell_length_b     6.69065
_cell_length_c     8.23298
_cell_angle_alpha  97.75832
_cell_angle_beta   97.75832
_cell_angle_gamma  120.01281
_cell_volume       307.27421
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zr1 Zr 0.33405 0.66595 0.00000 1.00000
  Zr2 Zr 0.66595 0.33405 0.00000 1.00000
  Tl1 Tl 0.17145 0.82855 0.50000 1.00000
  Tl2 Tl 0.82855 0.17145 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93802 0.61774 0.81147 1.00000
  Se2 Se 0.74257 0.74257 0.19062 1.00000
  Se3 Se 0.06198 0.38226 0.18853 1.00000
  Se4 Se 0.61774 0.93802 0.81147 1.00000
  Se5 Se 0.25743 0.25743 0.80938 1.00000
  Se6 Se 0.38226 0.06198 0.18853 1.00000
Get direct link